bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone

C31H48N2O5 — CID 67924498

IUPACbis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone
SMILESO=C(C1(C2CCCOC2)CC=CN(C2CCCOC2)C1)C1(C2CCCOC2)CC=CN(C2CCCOC2)C1
InChIInChI=1S/C31H48N2O5/c34-29(30(25-7-1-15-35-19-25)11-5-13-32(23-30)27-9-3-17-37-21-27)31(26-8-2-16-36-20-26)12-6-14-33(24-31)28-10-4-18-38-22-28/h5-6,13-14,25-28H,1-4,7-12,15-24H2
InChIKeyOXIISXGDYZKGPI-UHFFFAOYSA-N
MW528.73 g/mol
LogP4.18
Rot. Bonds6

About bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone

bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone (PubChem CID 67924498) has the molecular formula C31H48N2O5 and a molecular weight of 528.73 g/mol. Its IUPAC name is bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone.

Molecular Properties

Compound Namebis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone
PubChem CID67924498
Molecular FormulaC31H48N2O5
Molecular Weight528.73 g/mol
Exact Mass528.36
IUPAC Namebis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone
SMILESO=C(C1(C2CCCOC2)CC=CN(C2CCCOC2)C1)C1(C2CCCOC2)CC=CN(C2CCCOC2)C1
InChIInChI=1S/C31H48N2O5/c34-29(30(25-7-1-15-35-19-25)11-5-13-32(23-30)27-9-3-17-37-21-27)31(26-8-2-16-36-20-26)12-6-14-33(24-31)28-10-4-18-38-22-28/h5-6,13-14,25-28H,1-4,7-12,15-24H2
InChIKeyOXIISXGDYZKGPI-UHFFFAOYSA-N
XLogP4.18
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone?
The IUPAC name of bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone (CID 67924498) is bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone.
What is the SMILES notation for bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone?
The canonical SMILES for bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone is O=C(C1(C2CCCOC2)CC=CN(C2CCCOC2)C1)C1(C2CCCOC2)CC=CN(C2CCCOC2)C1.
What is the InChIKey of bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone?
The InChIKey is OXIISXGDYZKGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O5/c34-29(30(25-7-1-15-35-19-25)11-5-13-32(23-30)27-9-3-17-37-21-27)31(26-8-2-16-36-20-26)12-6-14-33(24-31)28-10-4-18-38-22-28/h5-6,13-14,25-28H,1-4,7-12,15-24H2.
What are the key properties of bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone?
bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone has a molecular weight of 528.73 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,3-bis(oxan-3-yl)-2,4-dihydropyridin-3-yl]methanone is sourced from PubChem (CID 67924498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).